Graduate Course online - February 2022:

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[QFL5648] Introduction to Simulation Techniques of Photophysical and Photochemical Processes in Biological Environments

Prof. Dr. Juan José Nogueira - MoBioChem, Department of Chemistry, Universidad Autónoma de Madrid, Madrid, Spain.
Prof. Dr. Antonio Carlos Borin - Instituto de Química, Universidade de São Paulo, São Paulo, Brazil.

MORE INFORMATIONS

Antonio Carlos Borin - YouTube channel:
Playlist: QFL5648 - Introdução às Técnicas de Simulação de Processos Fotofísicos e Fotoquímicos de Sistemas Biológicos


OBJECTIVES: An introduction to fundamental aspects of hybrid quantum chemical methods (quantum chemistry and molecular mechanics, QM/MM) and applications in photochemistry and photophysics of biological systems.
CONTENT: This course will be an introduction to the theoretical chemistry methods usually employed to model physical and chemical processes taking place in biological environments: classical molecular dynamics, enhancedsampling techniques, such as umbrella sampling and gaussian accelerated molecular dynamics, and QM/MM schemes for both ground and excited states. The methods will be explained in theory lectures and will be applied to practical problems in hands-on sessions.
SCHEDULE:
Theoretical classes: 12 hours (4 days, 3 hours per class)
Computacionais practical classes with free software (AmberTools, Orca, VMD, MoBioTools): 16 hours (4 days, 4 hours per class)
BIBLIOGRAPHY:
1. J. J. Nogueira and L. González. Annu. Rev. Phys. Chem. 2018, 69, 473.
2. E. Brunk and U. Rothlisberger. Chem. Rev. 2015, 115, 6217.
3. S. A. Adcock and J. A. McCammon. Chem. Rev. 2006, 106, 1589.
4. C. D. Christ, A. E. Mark, and W. F. van Gunsteren. J. Comput. Chem. 2010, 31, 1569.
5. MoBioChem group YouTube channel

PROGRAM:
Theory Lectures 10:00 – 13:00 GMT -3:00 Brasília: Computer Exercises 9:00 – 13:00 GMT -3:00 Brasília

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